2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene

C10H12BrFO2S — CID 155774957

IUPAC2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene
SMILESCOC(CSc1cccc(F)c1Br)OC
InChIInChI=1S/C10H12BrFO2S/c1-13-9(14-2)6-15-8-5-3-4-7(12)10(8)11/h3-5,9H,6H2,1-2H3
InChIKeyZRCSFHGGMOVPEQ-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.30
Rot. Bonds5

About 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene

2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene (PubChem CID 155774957) has the molecular formula C10H12BrFO2S and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene
PubChem CID155774957
Molecular FormulaC10H12BrFO2S
Molecular Weight295.17 g/mol
Exact Mass293.97
IUPAC Name2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene
SMILESCOC(CSc1cccc(F)c1Br)OC
InChIInChI=1S/C10H12BrFO2S/c1-13-9(14-2)6-15-8-5-3-4-7(12)10(8)11/h3-5,9H,6H2,1-2H3
InChIKeyZRCSFHGGMOVPEQ-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene?
The IUPAC name of 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene (CID 155774957) is 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene.
What is the SMILES notation for 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene?
The canonical SMILES for 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene is COC(CSc1cccc(F)c1Br)OC.
What is the InChIKey of 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene?
The InChIKey is ZRCSFHGGMOVPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO2S/c1-13-9(14-2)6-15-8-5-3-4-7(12)10(8)11/h3-5,9H,6H2,1-2H3.
What are the key properties of 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene?
2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene has a molecular weight of 295.17 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene is sourced from PubChem (CID 155774957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).